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- W4366275543 abstract "The surface structures and relative stabilities of low miller-index surfaces of ε-ZrH2 and γ-ZrH have been investigated as a direct function of environmental conditions (hydrogen partial pressure pH2 and temperature T) from the first-principles thermodynamic calculations. The results were used to construct their surface phase diagrams for a wide pH2 range at T = 300 and 900K. The γ-ZrH surfaces tend to be dominated by the Zr-rich (101) with the 101-ns-2Zr1H termination. The surface energy would depend on T and pH2, with a value of 1.2–1.3 J/m2. For pH2 > e−53 at 300K (or pH2 > e−5.3 at 900K), γ-ZrH can no longer be stable but have the tendency to transform into ε-ZrH2, by consistently absorbing H from the gaseous environment. The ε-ZrH2 surfaces tend to be dominated by the stoichiometric (111) facet with the 111-stoi-2H termination and the surface energy of 1.29 J/m2." @default.
- W4366275543 created "2023-04-20" @default.
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- W4366275543 date "2023-08-01" @default.
- W4366275543 modified "2023-09-27" @default.
- W4366275543 title "Temperature and hydrogen partial pressure dependence of zirconium hydride surface structures and stabilities" @default.
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- W4366275543 doi "https://doi.org/10.1016/j.ijhydene.2023.03.408" @default.
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